2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

C21H20FN3O5S2 — CID 2567924

IUPAC2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CSc1nnc(COc2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H20FN3O5S2/c22-16-5-7-17(8-6-16)29-13-20-23-24-21(30-20)31-14-19(26)15-3-9-18(10-4-15)32(27,28)25-11-1-2-12-25/h3-10H,1-2,11-14H2
InChIKeyOPUAJSPNTKFFHI-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.55
Rot. Bonds9

About 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 2567924) has the molecular formula C21H20FN3O5S2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID2567924
Molecular FormulaC21H20FN3O5S2
Molecular Weight477.54 g/mol
Exact Mass477.08
IUPAC Name2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CSc1nnc(COc2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H20FN3O5S2/c22-16-5-7-17(8-6-16)29-13-20-23-24-21(30-20)31-14-19(26)15-3-9-18(10-4-15)32(27,28)25-11-1-2-12-25/h3-10H,1-2,11-14H2
InChIKeyOPUAJSPNTKFFHI-UHFFFAOYSA-N
XLogP3.55
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 2350649
1-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55602941
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 2482597
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 649171
1-(azepan-1-yl)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3631317
1-(4-ethoxyphenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969543
N-[4-[2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 43023196
N-(4-fluorophenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1157896
2-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenoxy]acetamide
CID 24552281
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 24552260
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
[(1R)-1-(4-fluorophenyl)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767542

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 2567924) is 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is O=C(CSc1nnc(COc2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is OPUAJSPNTKFFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S2/c22-16-5-7-17(8-6-16)29-13-20-23-24-21(30-20)31-14-19(26)15-3-9-18(10-4-15)32(27,28)25-11-1-2-12-25/h3-10H,1-2,11-14H2.
What are the key properties of 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 477.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 2567924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).